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Information card for entry 1508394
Preview
| Coordinates | 1508394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ethyl 4-(4-hydroxyphenyl) -6-(6-methoxy-2-naphthyl)-2-oxocyclohex -3-ene-1-carboxylate |
|---|---|
| Formula | C26 H24 O5 |
| Calculated formula | C26 H24 O5 |
| SMILES | Oc1ccc(cc1)C1=CC(=O)[C@@H]([C@H](C1)c1ccc2c(c1)ccc(c2)OC)C(=O)OCC.Oc1ccc(cc1)C1=CC(=O)[C@H]([C@@H](C1)c1ccc2c(c1)ccc(c2)OC)C(=O)OCC |
| Title of publication | Crystal and Molecular Structure Studies of Ethyl 4-(4-Hydroxyphenyl)-6-(6-methoxy-2-naphthyl)-2-oxocyclohex-3-ene-1-carboxylate and Ethyl 4-(3-Bromophenyl)-6-(6-methoxy-2-naphthyl)-2-oxocyclohex-3-ene-1-carboxylate |
| Authors of publication | Kaur, Manpreet; Jasinski, Jerry P.; Butcher, Ray J.; Yathirajan, Hemmige S.; Mayekar, Anil N.; Narayana, Badiadka |
| Journal of publication | Crystals |
| Year of publication | 2012 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | 1239 - 1247 |
| a | 25.4114 ± 0.0005 Å |
| b | 8.4744 ± 0.0001 Å |
| c | 20.6921 ± 0.0004 Å |
| α | 90° |
| β | 108.328 ± 0.002° |
| γ | 90° |
| Cell volume | 4229.93 ± 0.14 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0961 |
| Residual factor for significantly intense reflections | 0.0938 |
| Weighted residual factors for significantly intense reflections | 0.2313 |
| Weighted residual factors for all reflections included in the refinement | 0.2328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508394.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508394.cif |
| 68966 | 2012-11-28 | cif/ Adding structures of 1508394 via cif-deposit CGI script. |
1508394.cif |
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